2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide

C17H29IN4O3 — CID 111048109

IUPAC2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccc(OCC(=O)NCC)c(OC)c1.I
InChIInChI=1S/C17H28N4O3.HI/c1-4-6-9-20-17(18)21-11-13-7-8-14(15(10-13)23-3)24-12-16(22)19-5-2;/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,19,22)(H3,18,20,21);1H
InChIKeyYYIFPWNMIFBBBB-UHFFFAOYSA-N
MW464.35 g/mol
LogP2.03
Rot. Bonds10

About 2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide

2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide (PubChem CID 111048109) has the molecular formula C17H29IN4O3 and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
PubChem CID111048109
Molecular FormulaC17H29IN4O3
Molecular Weight464.35 g/mol
Exact Mass464.13
IUPAC Name2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccc(OCC(=O)NCC)c(OC)c1.I
InChIInChI=1S/C17H28N4O3.HI/c1-4-6-9-20-17(18)21-11-13-7-8-14(15(10-13)23-3)24-12-16(22)19-5-2;/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,19,22)(H3,18,20,21);1H
InChIKeyYYIFPWNMIFBBBB-UHFFFAOYSA-N
XLogP2.03
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111048148
N-ethyl-2-[4-[[[ethylamino(propylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111227558
2-[4-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 111048129
2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide
CID 111032102
methyl 5-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063804
1-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095699
N-butyl-2-[4-(hydroxymethyl)-2-methoxyphenoxy]acetamide
CID 60627689
N-ethyl-2-[2-methoxy-4-[[(N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide;hydroiodide
CID 110915872
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
N-[5-[[[amino-(octylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094525
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
methyl 6-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111029161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
The IUPAC name of 2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide (CID 111048109) is 2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide is CCCCN/C(N)=N/Cc1ccc(OCC(=O)NCC)c(OC)c1.I.
What is the InChIKey of 2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
The InChIKey is YYIFPWNMIFBBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3.HI/c1-4-6-9-20-17(18)21-11-13-7-8-14(15(10-13)23-3)24-12-16(22)19-5-2;/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,19,22)(H3,18,20,21);1H.
What are the key properties of 2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide?
2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide has a molecular weight of 464.35 g/mol, XLogP of 2.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide is sourced from PubChem (CID 111048109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).